| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4213840
Max Phase: Preclinical
Molecular Formula: C33H54N10O2
Molecular Weight: 622.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCCCCCCCCNCCCNC(=O)[C@@H](N)CCCNC(=N)N)cc2)cc1
Standard InChI: InChI=1S/C33H54N10O2/c1-43(2)29-19-17-28(18-20-29)42-41-27-15-13-26(14-16-27)31(44)38-23-9-7-5-3-4-6-8-21-37-22-11-25-39-32(45)30(34)12-10-24-40-33(35)36/h13-20,30,37H,3-12,21-25,34H2,1-2H3,(H,38,44)(H,39,45)(H4,35,36,40)/b42-41+/t30-/m0/s1
Standard InChI Key: SWUHOFOUIXZDID-GVLQSIPYSA-N
Associated Targets(non-human)
Glutamate receptor ionotropic, AMPA 1 398 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 622.86 | Molecular Weight (Monoisotopic): 622.4431 | AlogP: 4.31 | #Rotatable Bonds: 23 |
| Polar Surface Area: 186.11 | Molecular Species: BASE | HBA: 8 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 12.20 | CX LogP: 3.81 | CX LogD: -2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.04 | Np Likeness Score: -0.35 |
References
| 1. Nørager NG, Poulsen MH, Strømgaard K.. (2018) Controlling Ca2+ Permeable α-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptors with Photochromic Ion Channel Blockers., 61 (17): [PMID:30125106] [10.1021/acs.jmedchem.8b00756] |
Source
Source(1):